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The Story So Far

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Hadia Almahli edited this page Feb 5, 2024 · 24 revisions

The starting point for the project is the dataset derived from a fragment screen vs the macrodomain carried out at the Diamond Light Source by Daren Fearon and Jasmin Aschenbrenner in late 2023. The data are being refined (January 2024).

The aim of the project is to use these fragments to design a chemical probe binding to the CHIKV nsp3 macrodomain.

Here are a few fragments have been identified so far: image

image

image

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We will have a meeting today 5th Feb 2024 (computational/ medicinal chemists and DLS team) to discuss the compounds screening/ triage.

Background

Rules of Participation

The Story So Far

Origins of this Project

What is Known

Crystallographic Fragment Screen of CHIKV nsP3 macrodomain

Construct and Protein Production

Crystallisation of CHIKV nsP3 macrodomain

Fragment Screen and Data Analysis

Fragment Progression

Fast Forward Fragment Approach

Algorithmic Fragment Elaboration

Catalogue Compounds

Other Approaches

Assays

Grating-coupled interferometry (GCI)

Structure-Activity Relationships

Biological Data Not Yet Incorporated into this Wiki

Synthetic Chemistry

Synthetic Chemistry Overview

Surrounding Chemical Space

Desirable Compounds Not Yet Synthesised

Sources of Data

Sources of Data

FAQS

Frequently Asked Questions

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